USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 240 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 CYS SG : rot -170:sc= 0 USER MOD Set 1.2: A 35 SER OG : rot -179:sc= 0 USER MOD Set 2.1: A 32 CYS SG : rot 97:sc= 0.065 USER MOD Set 2.2: A 34 HIS : no HD1:sc= -3.9 K(o=-4.9,f=-7) USER MOD Set 2.3: A 51 CYS SG : rot -171:sc= -1.06 USER MOD Set 2.4: A 54 CYS SG : rot 126:sc= 0.0221 USER MOD Set 3.1: A 18 CYS SG : rot 154:sc= -0.386 USER MOD Set 3.2: A 21 CYS SG : rot -48:sc= 0.982 USER MOD Set 3.3: A 37 CYS SG : rot -129:sc= 1.42 USER MOD Set 3.4: A 40 CYS SG : rot 86:sc= 0.493 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 157:sc= -0.0999 (180deg=-0.554) USER MOD ----------------------------------------------------------------- ATOM 205 N GLU A 16 -9.828 -9.234 0.444 1.00 0.00 N ATOM 206 CA GLU A 16 -8.539 -8.671 0.831 1.00 0.00 C ATOM 207 C GLU A 16 -8.695 -7.716 2.011 1.00 0.00 C ATOM 208 O GLU A 16 -9.731 -7.070 2.167 1.00 0.00 O ATOM 209 CB GLU A 16 -7.902 -7.938 -0.352 1.00 0.00 C ATOM 210 CG GLU A 16 -7.724 -8.810 -1.583 1.00 0.00 C ATOM 211 CD GLU A 16 -8.930 -8.778 -2.501 1.00 0.00 C ATOM 212 OE1 GLU A 16 -10.044 -8.502 -2.008 1.00 0.00 O ATOM 213 OE2 GLU A 16 -8.760 -9.028 -3.713 1.00 0.00 O ATOM 0 HA GLU A 16 -7.889 -9.492 1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.520 -7.079 -0.612 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.930 -7.551 -0.048 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.844 -8.478 -2.134 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.537 -9.838 -1.271 1.00 0.00 H new ATOM 220 N GLU A 17 -7.658 -7.633 2.839 1.00 0.00 N ATOM 221 CA GLU A 17 -7.680 -6.759 4.005 1.00 0.00 C ATOM 222 C GLU A 17 -6.289 -6.202 4.294 1.00 0.00 C ATOM 223 O GLU A 17 -5.300 -6.937 4.289 1.00 0.00 O ATOM 224 CB GLU A 17 -8.203 -7.515 5.228 1.00 0.00 C ATOM 225 CG GLU A 17 -9.563 -8.157 5.011 1.00 0.00 C ATOM 226 CD GLU A 17 -9.465 -9.536 4.389 1.00 0.00 C ATOM 227 OE1 GLU A 17 -8.413 -9.845 3.792 1.00 0.00 O ATOM 228 OE2 GLU A 17 -10.441 -10.307 4.501 1.00 0.00 O ATOM 0 H GLU A 17 -6.793 -8.161 2.723 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.349 -5.926 3.789 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.485 -8.288 5.501 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.266 -6.827 6.071 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.083 -8.230 5.966 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.165 -7.515 4.368 1.00 0.00 H new ATOM 235 N CYS A 18 -6.220 -4.899 4.546 1.00 0.00 N ATOM 236 CA CYS A 18 -4.951 -4.242 4.837 1.00 0.00 C ATOM 237 C CYS A 18 -4.088 -5.107 5.751 1.00 0.00 C ATOM 238 O CYS A 18 -4.587 -6.016 6.416 1.00 0.00 O ATOM 239 CB CYS A 18 -5.196 -2.879 5.488 1.00 0.00 C ATOM 240 SG CYS A 18 -3.691 -1.875 5.700 1.00 0.00 S ATOM 0 H CYS A 18 -7.028 -4.277 4.555 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.421 -4.097 3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.909 -2.321 4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.658 -3.032 6.463 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.009 -0.615 5.715 1.00 0.00 H new ATOM 245 N CYS A 19 -2.792 -4.817 5.779 1.00 0.00 N ATOM 246 CA CYS A 19 -1.858 -5.568 6.611 1.00 0.00 C ATOM 247 C CYS A 19 -1.378 -4.723 7.788 1.00 0.00 C ATOM 248 O CYS A 19 -1.207 -5.229 8.897 1.00 0.00 O ATOM 249 CB CYS A 19 -0.662 -6.032 5.780 1.00 0.00 C ATOM 250 SG CYS A 19 -0.944 -7.573 4.877 1.00 0.00 S ATOM 0 H CYS A 19 -2.364 -4.068 5.235 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.380 -6.441 7.002 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.402 -5.249 5.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.196 -6.161 6.439 1.00 0.00 H new ATOM 0 HG CYS A 19 0.179 -7.994 4.376 1.00 0.00 H new ATOM 256 N ILE A 20 -1.162 -3.437 7.536 1.00 0.00 N ATOM 257 CA ILE A 20 -0.701 -2.523 8.575 1.00 0.00 C ATOM 258 C ILE A 20 -1.724 -2.409 9.699 1.00 0.00 C ATOM 259 O ILE A 20 -1.431 -2.718 10.855 1.00 0.00 O ATOM 260 CB ILE A 20 -0.421 -1.120 8.006 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.787 -1.158 7.068 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.190 -0.127 9.135 1.00 0.00 C ATOM 263 CD1 ILE A 20 1.031 0.147 6.343 1.00 0.00 C ATOM 0 H ILE A 20 -1.298 -3.004 6.623 1.00 0.00 H new ATOM 0 HA ILE A 20 0.226 -2.937 8.971 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.291 -0.796 7.435 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.676 -1.416 7.644 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.642 -1.950 6.334 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.007 0.860 8.717 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.076 -0.083 9.768 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.666 -0.446 9.731 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.903 0.046 5.696 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.158 0.397 5.740 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.208 0.940 7.070 1.00 0.00 H new ATOM 275 N CYS A 21 -2.928 -1.963 9.354 1.00 0.00 N ATOM 276 CA CYS A 21 -3.996 -1.809 10.334 1.00 0.00 C ATOM 277 C CYS A 21 -4.913 -3.028 10.335 1.00 0.00 C ATOM 278 O CYS A 21 -5.287 -3.535 11.392 1.00 0.00 O ATOM 279 CB CYS A 21 -4.809 -0.546 10.038 1.00 0.00 C ATOM 280 SG CYS A 21 -5.784 -0.632 8.501 1.00 0.00 S ATOM 0 H CYS A 21 -3.188 -1.702 8.403 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.541 -1.718 11.320 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.483 -0.357 10.873 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.130 0.304 9.978 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.032 -1.068 7.534 1.00 0.00 H new ATOM 285 N MET A 22 -5.272 -3.494 9.143 1.00 0.00 N ATOM 286 CA MET A 22 -6.144 -4.655 9.007 1.00 0.00 C ATOM 287 C MET A 22 -7.517 -4.376 9.609 1.00 0.00 C ATOM 288 O MET A 22 -8.125 -5.253 10.223 1.00 0.00 O ATOM 289 CB MET A 22 -5.515 -5.874 9.684 1.00 0.00 C ATOM 290 CG MET A 22 -5.900 -7.194 9.036 1.00 0.00 C ATOM 291 SD MET A 22 -5.916 -8.564 10.209 1.00 0.00 S ATOM 292 CE MET A 22 -4.161 -8.862 10.406 1.00 0.00 C ATOM 0 H MET A 22 -4.973 -3.085 8.258 1.00 0.00 H new ATOM 0 HA MET A 22 -6.268 -4.863 7.944 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.430 -5.771 9.664 1.00 0.00 H new ATOM 0 HB3 MET A 22 -5.814 -5.892 10.732 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.886 -7.098 8.582 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.199 -7.418 8.231 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.008 -9.684 11.105 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.725 -9.120 9.441 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.680 -7.963 10.793 1.00 0.00 H new ATOM 302 N ASP A 23 -8.000 -3.152 9.429 1.00 0.00 N ATOM 303 CA ASP A 23 -9.302 -2.759 9.954 1.00 0.00 C ATOM 304 C ASP A 23 -10.423 -3.217 9.026 1.00 0.00 C ATOM 305 O ASP A 23 -11.395 -3.829 9.465 1.00 0.00 O ATOM 306 CB ASP A 23 -9.365 -1.242 10.139 1.00 0.00 C ATOM 307 CG ASP A 23 -10.641 -0.794 10.824 1.00 0.00 C ATOM 308 OD1 ASP A 23 -11.062 -1.462 11.792 1.00 0.00 O ATOM 309 OD2 ASP A 23 -11.220 0.225 10.391 1.00 0.00 O ATOM 0 H ASP A 23 -7.509 -2.415 8.923 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.436 -3.241 10.922 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.507 -0.915 10.726 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.289 -0.757 9.166 1.00 0.00 H new ATOM 314 N GLY A 24 -10.280 -2.914 7.739 1.00 0.00 N ATOM 315 CA GLY A 24 -11.288 -3.301 6.769 1.00 0.00 C ATOM 316 C GLY A 24 -10.713 -4.119 5.630 1.00 0.00 C ATOM 317 O GLY A 24 -10.078 -5.149 5.855 1.00 0.00 O ATOM 0 H GLY A 24 -9.484 -2.408 7.351 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.067 -3.877 7.269 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.763 -2.406 6.366 1.00 0.00 H new ATOM 321 N ARG A 25 -10.937 -3.660 4.403 1.00 0.00 N ATOM 322 CA ARG A 25 -10.438 -4.357 3.224 1.00 0.00 C ATOM 323 C ARG A 25 -9.137 -3.732 2.731 1.00 0.00 C ATOM 324 O ARG A 25 -8.635 -2.774 3.320 1.00 0.00 O ATOM 325 CB ARG A 25 -11.484 -4.329 2.108 1.00 0.00 C ATOM 326 CG ARG A 25 -11.754 -2.937 1.561 1.00 0.00 C ATOM 327 CD ARG A 25 -12.528 -2.992 0.253 1.00 0.00 C ATOM 328 NE ARG A 25 -13.957 -3.199 0.472 1.00 0.00 N ATOM 329 CZ ARG A 25 -14.811 -2.215 0.730 1.00 0.00 C ATOM 330 NH1 ARG A 25 -14.382 -0.962 0.802 1.00 0.00 N ATOM 331 NH2 ARG A 25 -16.097 -2.482 0.917 1.00 0.00 N ATOM 0 H ARG A 25 -11.461 -2.809 4.200 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.240 -5.392 3.503 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.151 -4.972 1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.416 -4.749 2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.317 -2.360 2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.809 -2.417 1.404 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.376 -2.064 -0.298 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.136 -3.798 -0.367 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.319 -4.151 0.424 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.394 -0.752 0.659 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -15.040 -0.208 1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -16.431 -3.444 0.863 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.751 -1.725 1.115 1.00 0.00 H new ATOM 345 N ALA A 26 -8.595 -4.280 1.649 1.00 0.00 N ATOM 346 CA ALA A 26 -7.353 -3.775 1.077 1.00 0.00 C ATOM 347 C ALA A 26 -7.583 -3.208 -0.320 1.00 0.00 C ATOM 348 O ALA A 26 -8.067 -3.905 -1.212 1.00 0.00 O ATOM 349 CB ALA A 26 -6.305 -4.877 1.035 1.00 0.00 C ATOM 0 H ALA A 26 -8.997 -5.074 1.151 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.990 -2.968 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.383 -4.486 0.606 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.111 -5.234 2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.669 -5.702 0.423 1.00 0.00 H new ATOM 355 N ASP A 27 -7.233 -1.940 -0.503 1.00 0.00 N ATOM 356 CA ASP A 27 -7.401 -1.279 -1.792 1.00 0.00 C ATOM 357 C ASP A 27 -6.474 -1.887 -2.840 1.00 0.00 C ATOM 358 O ASP A 27 -6.879 -2.130 -3.977 1.00 0.00 O ATOM 359 CB ASP A 27 -7.128 0.221 -1.660 1.00 0.00 C ATOM 360 CG ASP A 27 -7.390 0.973 -2.950 1.00 0.00 C ATOM 361 OD1 ASP A 27 -6.656 0.738 -3.933 1.00 0.00 O ATOM 362 OD2 ASP A 27 -8.328 1.797 -2.977 1.00 0.00 O ATOM 0 H ASP A 27 -6.831 -1.349 0.225 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.431 -1.426 -2.116 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.755 0.633 -0.869 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.092 0.374 -1.358 1.00 0.00 H new ATOM 367 N LEU A 28 -5.227 -2.129 -2.450 1.00 0.00 N ATOM 368 CA LEU A 28 -4.241 -2.709 -3.355 1.00 0.00 C ATOM 369 C LEU A 28 -3.494 -3.857 -2.685 1.00 0.00 C ATOM 370 O LEU A 28 -3.553 -4.020 -1.465 1.00 0.00 O ATOM 371 CB LEU A 28 -3.249 -1.638 -3.813 1.00 0.00 C ATOM 372 CG LEU A 28 -2.418 -0.979 -2.712 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.145 -1.772 -2.456 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.086 0.459 -3.082 1.00 0.00 C ATOM 0 H LEU A 28 -4.875 -1.932 -1.513 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.769 -3.103 -4.224 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.568 -2.087 -4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.802 -0.860 -4.338 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.008 -0.971 -1.795 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.567 -1.288 -1.669 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.403 -2.784 -2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.552 -1.813 -3.370 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.494 0.912 -2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.516 0.473 -4.011 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.009 1.023 -3.214 1.00 0.00 H new ATOM 386 N ILE A 29 -2.792 -4.648 -3.488 1.00 0.00 N ATOM 387 CA ILE A 29 -2.031 -5.779 -2.972 1.00 0.00 C ATOM 388 C ILE A 29 -0.669 -5.881 -3.650 1.00 0.00 C ATOM 389 O ILE A 29 -0.563 -5.779 -4.873 1.00 0.00 O ATOM 390 CB ILE A 29 -2.790 -7.105 -3.167 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.216 -6.986 -2.625 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.050 -8.244 -2.482 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.207 -6.465 -3.642 1.00 0.00 C ATOM 0 H ILE A 29 -2.734 -4.527 -4.499 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.891 -5.604 -1.905 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.844 -7.323 -4.234 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.546 -7.964 -2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.213 -6.323 -1.760 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.599 -9.174 -2.629 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.052 -8.340 -2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.968 -8.035 -1.415 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.197 -6.407 -3.189 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.901 -5.473 -3.973 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.239 -7.140 -4.498 1.00 0.00 H new ATOM 405 N LEU A 30 0.371 -6.085 -2.849 1.00 0.00 N ATOM 406 CA LEU A 30 1.728 -6.204 -3.372 1.00 0.00 C ATOM 407 C LEU A 30 2.058 -7.655 -3.707 1.00 0.00 C ATOM 408 O LEU A 30 1.457 -8.591 -3.179 1.00 0.00 O ATOM 409 CB LEU A 30 2.736 -5.661 -2.358 1.00 0.00 C ATOM 410 CG LEU A 30 2.861 -4.138 -2.286 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.663 -3.727 -1.061 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.503 -3.595 -3.554 1.00 0.00 C ATOM 0 H LEU A 30 0.301 -6.171 -1.835 1.00 0.00 H new ATOM 0 HA LEU A 30 1.790 -5.616 -4.288 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.462 -6.030 -1.370 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.716 -6.075 -2.593 1.00 0.00 H new ATOM 0 HG LEU A 30 1.861 -3.713 -2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.742 -2.640 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.162 -4.084 -0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.661 -4.162 -1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.584 -2.510 -3.485 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.497 -4.026 -3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.889 -3.859 -4.415 1.00 0.00 H new ATOM 424 N PRO A 31 3.036 -7.848 -4.604 1.00 0.00 N ATOM 425 CA PRO A 31 3.471 -9.183 -5.027 1.00 0.00 C ATOM 426 C PRO A 31 4.204 -9.932 -3.919 1.00 0.00 C ATOM 427 O PRO A 31 4.663 -11.057 -4.116 1.00 0.00 O ATOM 428 CB PRO A 31 4.417 -8.894 -6.194 1.00 0.00 C ATOM 429 CG PRO A 31 4.922 -7.516 -5.941 1.00 0.00 C ATOM 430 CD PRO A 31 3.795 -6.778 -5.273 1.00 0.00 C ATOM 0 HA PRO A 31 2.628 -9.822 -5.292 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.234 -9.615 -6.229 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.897 -8.956 -7.150 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.807 -7.535 -5.305 1.00 0.00 H new ATOM 0 HG3 PRO A 31 5.210 -7.029 -6.873 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.164 -6.041 -4.560 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.181 -6.242 -5.997 1.00 0.00 H new ATOM 438 N CYS A 32 4.309 -9.302 -2.754 1.00 0.00 N ATOM 439 CA CYS A 32 4.986 -9.908 -1.614 1.00 0.00 C ATOM 440 C CYS A 32 4.011 -10.140 -0.463 1.00 0.00 C ATOM 441 O CYS A 32 4.405 -10.160 0.702 1.00 0.00 O ATOM 442 CB CYS A 32 6.140 -9.020 -1.148 1.00 0.00 C ATOM 443 SG CYS A 32 5.715 -7.253 -1.021 1.00 0.00 S ATOM 0 H CYS A 32 3.933 -8.371 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 32 5.384 -10.872 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.484 -9.371 -0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.974 -9.133 -1.841 1.00 0.00 H new ATOM 0 HG CYS A 32 5.406 -6.968 0.209 1.00 0.00 H new ATOM 448 N ALA A 33 2.738 -10.316 -0.800 1.00 0.00 N ATOM 449 CA ALA A 33 1.707 -10.550 0.204 1.00 0.00 C ATOM 450 C ALA A 33 1.607 -9.375 1.171 1.00 0.00 C ATOM 451 O ALA A 33 1.669 -9.552 2.388 1.00 0.00 O ATOM 452 CB ALA A 33 1.992 -11.837 0.963 1.00 0.00 C ATOM 0 H ALA A 33 2.396 -10.301 -1.761 1.00 0.00 H new ATOM 0 HA ALA A 33 0.750 -10.648 -0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.214 -11.999 1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.006 -12.675 0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.960 -11.761 1.458 1.00 0.00 H new ATOM 458 N HIS A 34 1.454 -8.174 0.622 1.00 0.00 N ATOM 459 CA HIS A 34 1.346 -6.969 1.437 1.00 0.00 C ATOM 460 C HIS A 34 0.369 -5.977 0.813 1.00 0.00 C ATOM 461 O HIS A 34 0.643 -5.400 -0.239 1.00 0.00 O ATOM 462 CB HIS A 34 2.718 -6.315 1.604 1.00 0.00 C ATOM 463 CG HIS A 34 3.618 -7.046 2.552 1.00 0.00 C ATOM 464 ND1 HIS A 34 4.992 -7.056 2.429 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.334 -7.792 3.645 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.513 -7.779 3.404 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.529 -8.236 4.156 1.00 0.00 N ATOM 0 H HIS A 34 1.402 -8.009 -0.383 1.00 0.00 H new ATOM 0 HA HIS A 34 0.968 -7.257 2.418 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.203 -6.253 0.630 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.584 -5.293 1.958 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.351 -7.999 4.041 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.565 -7.965 3.560 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.638 -8.824 4.983 1.00 0.00 H new ATOM 475 N SER A 35 -0.771 -5.784 1.469 1.00 0.00 N ATOM 476 CA SER A 35 -1.791 -4.866 0.976 1.00 0.00 C ATOM 477 C SER A 35 -1.880 -3.627 1.862 1.00 0.00 C ATOM 478 O SER A 35 -1.313 -3.588 2.954 1.00 0.00 O ATOM 479 CB SER A 35 -3.151 -5.564 0.917 1.00 0.00 C ATOM 480 OG SER A 35 -3.507 -6.094 2.181 1.00 0.00 O ATOM 0 H SER A 35 -1.011 -6.251 2.343 1.00 0.00 H new ATOM 0 HA SER A 35 -1.508 -4.553 -0.029 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.912 -4.857 0.588 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.120 -6.365 0.179 1.00 0.00 H new ATOM 0 HG SER A 35 -4.373 -6.547 2.113 1.00 0.00 H new ATOM 486 N PHE A 36 -2.597 -2.615 1.383 1.00 0.00 N ATOM 487 CA PHE A 36 -2.761 -1.374 2.130 1.00 0.00 C ATOM 488 C PHE A 36 -4.101 -0.719 1.810 1.00 0.00 C ATOM 489 O PHE A 36 -4.492 -0.614 0.646 1.00 0.00 O ATOM 490 CB PHE A 36 -1.619 -0.407 1.811 1.00 0.00 C ATOM 491 CG PHE A 36 -0.256 -1.024 1.944 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.151 -2.029 1.082 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.617 -0.599 2.932 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.405 -2.599 1.202 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.872 -1.165 3.057 1.00 0.00 C ATOM 496 CZ PHE A 36 2.266 -2.167 2.191 1.00 0.00 C ATOM 0 H PHE A 36 -3.073 -2.631 0.481 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.739 -1.614 3.193 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.743 -0.034 0.794 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.686 0.454 2.476 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.519 -2.371 0.307 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.314 0.183 3.612 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.711 -3.381 0.523 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.544 -0.824 3.831 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.246 -2.611 2.288 1.00 0.00 H new ATOM 506 N CYS A 37 -4.803 -0.281 2.850 1.00 0.00 N ATOM 507 CA CYS A 37 -6.100 0.363 2.681 1.00 0.00 C ATOM 508 C CYS A 37 -5.933 1.836 2.320 1.00 0.00 C ATOM 509 O CYS A 37 -4.851 2.402 2.467 1.00 0.00 O ATOM 510 CB CYS A 37 -6.928 0.230 3.961 1.00 0.00 C ATOM 511 SG CYS A 37 -6.207 1.075 5.404 1.00 0.00 S ATOM 0 H CYS A 37 -4.495 -0.360 3.819 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.622 -0.135 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.925 0.631 3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.048 -0.828 4.195 1.00 0.00 H new ATOM 0 HG CYS A 37 -6.157 0.252 6.409 1.00 0.00 H new ATOM 516 N GLN A 38 -7.014 2.450 1.848 1.00 0.00 N ATOM 517 CA GLN A 38 -6.987 3.856 1.466 1.00 0.00 C ATOM 518 C GLN A 38 -6.477 4.723 2.613 1.00 0.00 C ATOM 519 O GLN A 38 -5.628 5.593 2.419 1.00 0.00 O ATOM 520 CB GLN A 38 -8.383 4.319 1.044 1.00 0.00 C ATOM 521 CG GLN A 38 -8.777 3.866 -0.353 1.00 0.00 C ATOM 522 CD GLN A 38 -8.285 4.810 -1.433 1.00 0.00 C ATOM 523 OE1 GLN A 38 -9.021 5.684 -1.892 1.00 0.00 O ATOM 524 NE2 GLN A 38 -7.034 4.638 -1.845 1.00 0.00 N ATOM 0 H GLN A 38 -7.918 1.995 1.721 1.00 0.00 H new ATOM 0 HA GLN A 38 -6.305 3.963 0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.114 3.941 1.759 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.425 5.407 1.090 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.374 2.870 -0.535 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.862 3.786 -0.412 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.459 3.901 -1.437 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.648 5.243 -2.570 1.00 0.00 H new ATOM 533 N LYS A 39 -7.001 4.479 3.810 1.00 0.00 N ATOM 534 CA LYS A 39 -6.599 5.235 4.990 1.00 0.00 C ATOM 535 C LYS A 39 -5.080 5.263 5.127 1.00 0.00 C ATOM 536 O LYS A 39 -4.477 6.330 5.252 1.00 0.00 O ATOM 537 CB LYS A 39 -7.224 4.628 6.248 1.00 0.00 C ATOM 538 CG LYS A 39 -8.591 5.199 6.584 1.00 0.00 C ATOM 539 CD LYS A 39 -9.381 4.261 7.482 1.00 0.00 C ATOM 540 CE LYS A 39 -9.958 3.093 6.697 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.656 2.120 7.582 1.00 0.00 N ATOM 0 H LYS A 39 -7.705 3.763 3.988 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.955 6.259 4.873 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.312 3.550 6.116 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.554 4.792 7.092 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.472 6.163 7.078 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.148 5.379 5.664 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.735 3.884 8.275 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -10.189 4.811 7.964 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -10.656 3.468 5.948 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.157 2.585 6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.035 1.339 7.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.984 1.742 8.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -11.437 2.598 8.075 1.00 0.00 H new ATOM 555 N CYS A 40 -4.466 4.085 5.100 1.00 0.00 N ATOM 556 CA CYS A 40 -3.018 3.974 5.220 1.00 0.00 C ATOM 557 C CYS A 40 -2.324 4.547 3.988 1.00 0.00 C ATOM 558 O CYS A 40 -1.535 5.487 4.088 1.00 0.00 O ATOM 559 CB CYS A 40 -2.611 2.511 5.414 1.00 0.00 C ATOM 560 SG CYS A 40 -3.114 1.806 7.016 1.00 0.00 S ATOM 0 H CYS A 40 -4.950 3.193 4.996 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.706 4.550 6.092 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.048 1.914 4.613 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.528 2.430 5.317 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.328 1.351 6.928 1.00 0.00 H new ATOM 565 N ILE A 41 -2.624 3.974 2.827 1.00 0.00 N ATOM 566 CA ILE A 41 -2.031 4.429 1.576 1.00 0.00 C ATOM 567 C ILE A 41 -1.970 5.952 1.518 1.00 0.00 C ATOM 568 O ILE A 41 -0.958 6.528 1.118 1.00 0.00 O ATOM 569 CB ILE A 41 -2.819 3.911 0.358 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.757 2.384 0.296 1.00 0.00 C ATOM 571 CG2 ILE A 41 -2.274 4.521 -0.924 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.862 1.768 -0.534 1.00 0.00 C ATOM 0 H ILE A 41 -3.274 3.194 2.727 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.019 4.026 1.542 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.862 4.210 0.464 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.794 2.084 -0.116 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.809 1.985 1.309 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.841 4.145 -1.776 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.365 5.606 -0.878 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.225 4.249 -1.039 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.756 0.683 -0.534 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.829 2.038 -0.110 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.798 2.139 -1.557 1.00 0.00 H new ATOM 584 N ASP A 42 -3.059 6.598 1.920 1.00 0.00 N ATOM 585 CA ASP A 42 -3.129 8.054 1.917 1.00 0.00 C ATOM 586 C ASP A 42 -2.127 8.649 2.901 1.00 0.00 C ATOM 587 O ASP A 42 -1.397 9.584 2.572 1.00 0.00 O ATOM 588 CB ASP A 42 -4.544 8.518 2.268 1.00 0.00 C ATOM 589 CG ASP A 42 -4.685 10.027 2.225 1.00 0.00 C ATOM 590 OD1 ASP A 42 -4.716 10.589 1.110 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.763 10.647 3.307 1.00 0.00 O ATOM 0 H ASP A 42 -3.905 6.136 2.252 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.878 8.403 0.915 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.253 8.070 1.572 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.804 8.160 3.264 1.00 0.00 H new ATOM 596 N LYS A 43 -2.097 8.101 4.111 1.00 0.00 N ATOM 597 CA LYS A 43 -1.185 8.576 5.145 1.00 0.00 C ATOM 598 C LYS A 43 0.258 8.556 4.648 1.00 0.00 C ATOM 599 O LYS A 43 0.950 9.573 4.683 1.00 0.00 O ATOM 600 CB LYS A 43 -1.314 7.715 6.403 1.00 0.00 C ATOM 601 CG LYS A 43 -0.712 8.355 7.642 1.00 0.00 C ATOM 602 CD LYS A 43 -0.282 7.309 8.657 1.00 0.00 C ATOM 603 CE LYS A 43 -0.224 7.887 10.063 1.00 0.00 C ATOM 604 NZ LYS A 43 -1.572 8.282 10.556 1.00 0.00 N ATOM 0 H LYS A 43 -2.695 7.327 4.400 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.454 9.604 5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.369 7.510 6.586 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.828 6.755 6.228 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.147 8.962 7.358 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.441 9.026 8.096 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.979 6.471 8.635 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.697 6.916 8.383 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.209 7.151 10.741 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.435 8.755 10.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.571 8.297 11.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.810 9.229 10.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.279 7.597 10.220 1.00 0.00 H new ATOM 744 N CYS A 51 8.149 -1.509 -1.119 1.00 0.00 N ATOM 745 CA CYS A 51 7.274 -1.947 -0.039 1.00 0.00 C ATOM 746 C CYS A 51 7.809 -1.489 1.315 1.00 0.00 C ATOM 747 O CYS A 51 8.983 -1.668 1.639 1.00 0.00 O ATOM 748 CB CYS A 51 7.133 -3.471 -0.055 1.00 0.00 C ATOM 749 SG CYS A 51 6.015 -4.127 1.225 1.00 0.00 S ATOM 0 HA CYS A 51 6.294 -1.496 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.769 -3.781 -1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.119 -3.918 0.075 1.00 0.00 H new ATOM 0 HG CYS A 51 6.110 -5.423 1.262 1.00 0.00 H new ATOM 754 N PRO A 52 6.928 -0.883 2.124 1.00 0.00 N ATOM 755 CA PRO A 52 7.288 -0.387 3.456 1.00 0.00 C ATOM 756 C PRO A 52 7.563 -1.518 4.441 1.00 0.00 C ATOM 757 O PRO A 52 8.562 -1.496 5.162 1.00 0.00 O ATOM 758 CB PRO A 52 6.051 0.407 3.885 1.00 0.00 C ATOM 759 CG PRO A 52 4.927 -0.199 3.117 1.00 0.00 C ATOM 760 CD PRO A 52 5.512 -0.635 1.803 1.00 0.00 C ATOM 0 HA PRO A 52 8.205 0.203 3.437 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.884 0.329 4.959 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.161 1.467 3.655 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.499 -1.046 3.654 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.124 0.522 2.967 1.00 0.00 H new ATOM 0 HD2 PRO A 52 5.023 -1.532 1.424 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.402 0.135 1.039 1.00 0.00 H new ATOM 768 N ILE A 53 6.674 -2.504 4.466 1.00 0.00 N ATOM 769 CA ILE A 53 6.823 -3.644 5.362 1.00 0.00 C ATOM 770 C ILE A 53 8.166 -4.336 5.152 1.00 0.00 C ATOM 771 O ILE A 53 8.944 -4.505 6.092 1.00 0.00 O ATOM 772 CB ILE A 53 5.693 -4.671 5.160 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.335 -4.032 5.460 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.919 -5.888 6.044 1.00 0.00 C ATOM 775 CD1 ILE A 53 3.171 -4.764 4.830 1.00 0.00 C ATOM 0 H ILE A 53 5.843 -2.537 3.876 1.00 0.00 H new ATOM 0 HA ILE A 53 6.772 -3.255 6.379 1.00 0.00 H new ATOM 0 HB ILE A 53 5.699 -4.996 4.120 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.190 -3.996 6.540 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.341 -3.001 5.105 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.112 -6.605 5.890 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.871 -6.353 5.787 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.936 -5.580 7.089 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.241 -4.256 5.084 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.293 -4.777 3.747 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.139 -5.787 5.204 1.00 0.00 H new ATOM 787 N CYS A 54 8.433 -4.733 3.912 1.00 0.00 N ATOM 788 CA CYS A 54 9.683 -5.406 3.577 1.00 0.00 C ATOM 789 C CYS A 54 10.882 -4.518 3.898 1.00 0.00 C ATOM 790 O CYS A 54 11.932 -5.003 4.318 1.00 0.00 O ATOM 791 CB CYS A 54 9.699 -5.787 2.095 1.00 0.00 C ATOM 792 SG CYS A 54 8.550 -7.132 1.661 1.00 0.00 S ATOM 0 H CYS A 54 7.801 -4.600 3.123 1.00 0.00 H new ATOM 0 HA CYS A 54 9.752 -6.312 4.180 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.452 -4.907 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.711 -6.084 1.818 1.00 0.00 H new ATOM 0 HG CYS A 54 7.777 -6.746 0.690 1.00 0.00 H new ATOM 797 N ARG A 55 10.716 -3.214 3.697 1.00 0.00 N ATOM 798 CA ARG A 55 11.784 -2.258 3.965 1.00 0.00 C ATOM 799 C ARG A 55 12.047 -2.142 5.463 1.00 0.00 C ATOM 800 O ARG A 55 13.178 -1.907 5.889 1.00 0.00 O ATOM 801 CB ARG A 55 11.425 -0.887 3.390 1.00 0.00 C ATOM 802 CG ARG A 55 11.836 -0.708 1.938 1.00 0.00 C ATOM 803 CD ARG A 55 11.741 0.748 1.508 1.00 0.00 C ATOM 804 NE ARG A 55 12.783 1.568 2.119 1.00 0.00 N ATOM 805 CZ ARG A 55 13.171 2.743 1.637 1.00 0.00 C ATOM 806 NH1 ARG A 55 12.606 3.234 0.542 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.126 3.431 2.250 1.00 0.00 N ATOM 0 H ARG A 55 9.853 -2.796 3.350 1.00 0.00 H new ATOM 0 HA ARG A 55 12.692 -2.620 3.483 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.349 -0.738 3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.903 -0.114 3.992 1.00 0.00 H new ATOM 0 HG2 ARG A 55 12.857 -1.063 1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.198 -1.319 1.300 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.820 0.811 0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.762 1.143 1.780 1.00 0.00 H new ATOM 0 HE ARG A 55 13.238 1.219 2.963 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.871 2.709 0.068 1.00 0.00 H new ATOM 0 HH12 ARG A 55 12.906 4.137 0.174 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.563 3.057 3.093 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.423 4.333 1.879 1.00 0.00 H new